(1R,3S,3aR,6aR)-5-methyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione

C20H24N3O3S+ — CID 11896951

IUPAC(1R,3S,3aR,6aR)-5-methyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione
SMILESC=CCN1C(=O)[C@@]2([NH2+][C@H](CCSC)[C@@H]3C(=O)N(C)C(=O)[C@H]32)c2ccccc21
InChIInChI=1S/C20H23N3O3S/c1-4-10-23-14-8-6-5-7-12(14)20(19(23)26)16-15(13(21-20)9-11-27-3)17(24)22(2)18(16)25/h4-8,13,15-16,21H,1,9-11H2,2-3H3/p+1/t13-,15+,16+,20-/m1/s1
InChIKeyFXAUMZXMMDRHJZ-WJCADGGCSA-O
MW386.50 g/mol
LogP0.34
Rot. Bonds5

About (1R,3S,3aR,6aR)-5-methyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione

(1R,3S,3aR,6aR)-5-methyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione (PubChem CID 11896951) has the molecular formula C20H24N3O3S+ and a molecular weight of 386.50 g/mol. Its IUPAC name is (1R,3S,3aR,6aR)-5-methyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1R,3S,3aR,6aR)-5-methyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione
PubChem CID11896951
Molecular FormulaC20H24N3O3S+
Molecular Weight386.50 g/mol
Exact Mass386.15
IUPAC Name(1R,3S,3aR,6aR)-5-methyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione
SMILESC=CCN1C(=O)[C@@]2([NH2+][C@H](CCSC)[C@@H]3C(=O)N(C)C(=O)[C@H]32)c2ccccc21
InChIInChI=1S/C20H23N3O3S/c1-4-10-23-14-8-6-5-7-12(14)20(19(23)26)16-15(13(21-20)9-11-27-3)17(24)22(2)18(16)25/h4-8,13,15-16,21H,1,9-11H2,2-3H3/p+1/t13-,15+,16+,20-/m1/s1
InChIKeyFXAUMZXMMDRHJZ-WJCADGGCSA-O
XLogP0.34
TPSA74.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,3S,3aR,6aR)-5-methyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR,6aR)-5-methyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione?
The IUPAC name of (1R,3S,3aR,6aR)-5-methyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione (CID 11896951) is (1R,3S,3aR,6aR)-5-methyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione.
What is the SMILES notation for (1R,3S,3aR,6aR)-5-methyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione?
The canonical SMILES for (1R,3S,3aR,6aR)-5-methyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione is C=CCN1C(=O)[C@@]2([NH2+][C@H](CCSC)[C@@H]3C(=O)N(C)C(=O)[C@H]32)c2ccccc21.
What is the InChIKey of (1R,3S,3aR,6aR)-5-methyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione?
The InChIKey is FXAUMZXMMDRHJZ-WJCADGGCSA-O. The full InChI is InChI=1S/C20H23N3O3S/c1-4-10-23-14-8-6-5-7-12(14)20(19(23)26)16-15(13(21-20)9-11-27-3)17(24)22(2)18(16)25/h4-8,13,15-16,21H,1,9-11H2,2-3H3/p+1/t13-,15+,16+,20-/m1/s1.
What are the key properties of (1R,3S,3aR,6aR)-5-methyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione?
(1R,3S,3aR,6aR)-5-methyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione has a molecular weight of 386.50 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aR,6aR)-5-methyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione is sourced from PubChem (CID 11896951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).